RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137143
RefMet name	Oxethazaine
Systematic name	N-(1,1-dimethyl-2-phenyl-ethyl)-2-[[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)amino]-N-methyl-acetamide
Synonyms	PubChem Synonyms
Exact mass	467.314792 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C28H41N3O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67480 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H, 17-22H2,1-6H3
InChIKey	FTLDJPRFCGDUFH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(Cc1ccccc1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acid amides
Distribution of Oxethazaine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Oxethazaine
External Links
Pubchem CID	4621
ChEBI ID	31947
KEGG ID	C12552
HMDB ID	HMDB0255980
EPA CompTox	DTXCID605818
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)